1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one

C17H26N2O3S — CID 110665639

IUPAC1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one
SMILESCC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C17H26N2O3S/c1-14(20)13-18-9-11-19(12-10-18)23(21,22)16-7-5-15(6-8-16)17(2,3)4/h5-8H,9-13H2,1-4H3
InChIKeyZLWTVYAWJUCGAV-UHFFFAOYSA-N
MW338.47 g/mol
LogP1.88
Rot. Bonds4

About 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one

1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one (PubChem CID 110665639) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one
PubChem CID110665639
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one
SMILESCC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C17H26N2O3S/c1-14(20)13-18-9-11-19(12-10-18)23(21,22)16-7-5-15(6-8-16)17(2,3)4/h5-8H,9-13H2,1-4H3
InChIKeyZLWTVYAWJUCGAV-UHFFFAOYSA-N
XLogP1.88
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one
CID 110709795
1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-2-one
CID 110665602
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 4122071
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 108567599
1-(4-tert-butylphenyl)sulfonyl-4-(3-methoxypropyl)piperazine
CID 113073446
1-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-2-one
CID 110665618
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110659466
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681
N-(2-methylbutan-2-yl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 8597970
N-(tert-butylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 2698072
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one?
The IUPAC name of 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one (CID 110665639) is 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one.
What is the SMILES notation for 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one?
The canonical SMILES for 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one is CC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one?
The InChIKey is ZLWTVYAWJUCGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-14(20)13-18-9-11-19(12-10-18)23(21,22)16-7-5-15(6-8-16)17(2,3)4/h5-8H,9-13H2,1-4H3.
What are the key properties of 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one?
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one has a molecular weight of 338.47 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one is sourced from PubChem (CID 110665639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).